methyl 3-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate

C13H20BrN3O4 — CID 170120050

IUPACmethyl 3-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(Br)nn1[C@@H](C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H20BrN3O4/c1-8(7-15-12(19)21-13(2,3)4)17-9(11(18)20-5)6-10(14)16-17/h6,8H,7H2,1-5H3,(H,15,19)/t8-/m0/s1
InChIKeyCDODVANNLRKPJK-QMMMGPOBSA-N
MW362.22 g/mol
LogP2.52
Rot. Bonds4

About methyl 3-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate

methyl 3-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate (PubChem CID 170120050) has the molecular formula C13H20BrN3O4 and a molecular weight of 362.22 g/mol. Its IUPAC name is methyl 3-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate
PubChem CID170120050
Molecular FormulaC13H20BrN3O4
Molecular Weight362.22 g/mol
Exact Mass361.06
IUPAC Namemethyl 3-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(Br)nn1[C@@H](C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H20BrN3O4/c1-8(7-15-12(19)21-13(2,3)4)17-9(11(18)20-5)6-10(14)16-17/h6,8H,7H2,1-5H3,(H,15,19)/t8-/m0/s1
InChIKeyCDODVANNLRKPJK-QMMMGPOBSA-N
XLogP2.52
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate with MolForge

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Related Compounds

dimethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrole-2,3-dicarboxylate
CID 142336707
ethyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-d][1,3]thiazole-5-carboxylate
CID 170432275
ethyl 5-methyl-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate
CID 69416886
6-bromo-4-fluoro-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylic acid
CID 141048368
ethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate
CID 177001930
tert-butyl N-(2-imidazol-1-ylpropyl)carbamate
CID 151187469
tert-butyl N-[2-(4-aminopyrazol-1-yl)propyl]carbamate
CID 84728085
methyl 1-(1-amino-2-methylpropan-2-yl)-3-bromopyrazole-5-carboxylate
CID 170327676
tert-butyl N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]carbamate
CID 71665188
tert-butyl N-[(2R)-2-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)propyl]carbamate
CID 153446305
ethyl 7-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate
CID 69415715
ethyl 7-fluoro-6-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate
CID 69415422

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate?
The IUPAC name of methyl 3-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate (CID 170120050) is methyl 3-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate is COC(=O)c1cc(Br)nn1[C@@H](C)CNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate?
The InChIKey is CDODVANNLRKPJK-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H20BrN3O4/c1-8(7-15-12(19)21-13(2,3)4)17-9(11(18)20-5)6-10(14)16-17/h6,8H,7H2,1-5H3,(H,15,19)/t8-/m0/s1.
What are the key properties of methyl 3-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate?
methyl 3-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate has a molecular weight of 362.22 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate is sourced from PubChem (CID 170120050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).